General Information of the Compound
Compound ID
CP0468629
Compound Name
2-(2-chloro-6-fluorophenyl)-N-[4-(oxan-4-ylmethoxy)-3-sulfamoylphenyl]acetamide
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Structure
Formula
C20H22ClFN2O5S
Molecular Weight
456.923
Canonical SMILES
NS(=O)(=O)c1cc(NC(=O)Cc2c(F)cccc2Cl)ccc1OCC1CCOCC1
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InChI
InChI=1S/C20H22ClFN2O5S/c21-16-2-1-3-17(22)15(16)11-20(25)24-14-4-5-18(19(10-14)30(23,26)27)29-12-13-6-8-28-9-7-13/h1-5,10,13H,6-9,11-12H2,(H,24,25)(H2,23,26,27)
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InChIKey
IALLQFKICYNKHR-UHFFFAOYSA-N
Physicochemical Property
logP
3.1131
Rotatable Bonds
7
Heavy Atom Count
30
Polar Areas
107.72
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
30

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 124125246
ChEMBL ID
CHEMBL4555657
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT02908, P2X purinoceptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 13 nM
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